cis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide

C23H24N2O4S — CID 59665732

IUPACcis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1cccc2c1NC(=O)C(Cc1ccccc1)C2
InChIInChI=1S/C23H24N2O4S/c1-3-18-14-23(18,2)22(27)25-30(28,29)19-11-7-10-16-13-17(21(26)24-20(16)19)12-15-8-5-4-6-9-15/h3-11,17-18H,1,12-14H2,2H3,(H,24,26)(H,25,27)/t17?,18-,23+/m1/s1
InChIKeyHFXANMCHTGQPOT-GTGLXDFNSA-N
MW424.52 g/mol
LogP3.06
Rot. Bonds6

About cis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide

cis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide (PubChem CID 59665732) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is cis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide
PubChem CID59665732
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Namecis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1cccc2c1NC(=O)C(Cc1ccccc1)C2
InChIInChI=1S/C23H24N2O4S/c1-3-18-14-23(18,2)22(27)25-30(28,29)19-11-7-10-16-13-17(21(26)24-20(16)19)12-15-8-5-4-6-9-15/h3-11,17-18H,1,12-14H2,2H3,(H,24,26)(H,25,27)/t17?,18-,23+/m1/s1
InChIKeyHFXANMCHTGQPOT-GTGLXDFNSA-N
XLogP3.06
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide (CID 59665732) is cis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(C)C(=O)NS(=O)(=O)c1cccc2c1NC(=O)C(Cc1ccccc1)C2.
What is the InChIKey of cis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide?
The InChIKey is HFXANMCHTGQPOT-GTGLXDFNSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-3-18-14-23(18,2)22(27)25-30(28,29)19-11-7-10-16-13-17(21(26)24-20(16)19)12-15-8-5-4-6-9-15/h3-11,17-18H,1,12-14H2,2H3,(H,24,26)(H,25,27)/t17?,18-,23+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide?
cis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide has a molecular weight of 424.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[(3-benzyl-2-oxo-3,4-dihydro-1H-quinolin-8-yl)sulfonyl]-2-ethenyl-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 59665732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).